CID 4615191

2-ethoxy-5-methylphenylboronic acid (contains varying amounts of anhydride)

Structural Information

Molecular Formula
C9H13BO3
SMILES
B(C1=C(C=CC(=C1)C)OCC)(O)O
InChI
InChI=1S/C9H13BO3/c1-3-13-9-5-4-7(2)6-8(9)10(11)12/h4-6,11-12H,3H2,1-2H3
InChIKey
KBGGTPGSWHNQEX-UHFFFAOYSA-N
Compound name
(2-ethoxy-5-methylphenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

101
Patents

180.09578 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.10306 136.6
[M+Na]+ 203.08500 144.3
[M-H]- 179.08850 138.0
[M+NH4]+ 198.12960 155.8
[M+K]+ 219.05894 142.6
[M+H-H2O]+ 163.09304 131.5
[M+HCOO]- 225.09398 157.6
[M+CH3COO]- 239.10963 177.8
[M+Na-2H]- 201.07045 140.9
[M]+ 180.09523 137.6
[M]- 180.09633 137.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe